[(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dibenzoylamino)purin-9-yl]-4-fluorooxolan-3-yl] benzoate

C52H42FN5O8 — CID 146403433

About [(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dibenzoylamino)purin-9-yl]-4-fluorooxolan-3-yl] benzoate

[(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dibenzoylamino)purin-9-yl]-4-fluorooxolan-3-yl] benzoate (PubChem CID 146403433) has the molecular formula C52H42FN5O8 and a molecular weight of 883.93 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dibenzoylamino)purin-9-yl]-4-fluorooxolan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dibenzoylamino)purin-9-yl]-4-fluorooxolan-3-yl] benzoate
• PubChem CID: 146403433
• Molecular Formula: C52H42FN5O8
• Molecular Weight: 883.93 g/mol
• Exact Mass: 883.30
• IUPAC Name: [(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dibenzoylamino)purin-9-yl]-4-fluorooxolan-3-yl] benzoate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N(C(=O)c5ccccc5)C(=O)c5ccccc5)ncnc43)[C@@H](F)[C@@H]2OC(=O)c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C52H42FN5O8/c1-62-40-27-23-38(24-28-40)52(37-21-13-6-14-22-37,39-25-29-41(63-2)30-26-39)64-31-42-45(66-51(61)36-19-11-5-12-20-36)43(53)50(65-42)57-33-56-44-46(57)54-32-55-47(44)58(48(59)34-15-7-3-8-16-34)49(60)35-17-9-4-10-18-35/h3-30,32-33,42-43,45,50H,31H2,1-2H3/t42-,43+,45-,50-/m1/s1
• InChIKey: RGHCLZYEACMXOY-AUMPYMIOSA-N
• XLogP: 8.80
• TPSA: 144.20 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.93
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dibenzoylamino)purin-9-yl]-4-fluorooxolan-3-yl] benzoate?

The IUPAC name of [(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dibenzoylamino)purin-9-yl]-4-fluorooxolan-3-yl] benzoate (CID 146403433) is [(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dibenzoylamino)purin-9-yl]-4-fluorooxolan-3-yl] benzoate.

What is the SMILES notation for [(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dibenzoylamino)purin-9-yl]-4-fluorooxolan-3-yl] benzoate?

The canonical SMILES for [(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dibenzoylamino)purin-9-yl]-4-fluorooxolan-3-yl] benzoate is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N(C(=O)c5ccccc5)C(=O)c5ccccc5)ncnc43)[C@@H](F)[C@@H]2OC(=O)c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dibenzoylamino)purin-9-yl]-4-fluorooxolan-3-yl] benzoate?

The InChIKey is RGHCLZYEACMXOY-AUMPYMIOSA-N. The full InChI is InChI=1S/C52H42FN5O8/c1-62-40-27-23-38(24-28-40)52(37-21-13-6-14-22-37,39-25-29-41(63-2)30-26-39)64-31-42-45(66-51(61)36-19-11-5-12-20-36)43(53)50(65-42)57-33-56-44-46(57)54-32-55-47(44)58(48(59)34-15-7-3-8-16-34)49(60)35-17-9-4-10-18-35/h3-30,32-33,42-43,45,50H,31H2,1-2H3/t42-,43+,45-,50-/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dibenzoylamino)purin-9-yl]-4-fluorooxolan-3-yl] benzoate?

[(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dibenzoylamino)purin-9-yl]-4-fluorooxolan-3-yl] benzoate has a molecular weight of 883.93 g/mol, XLogP of 8.80, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(dibenzoylamino)purin-9-yl]-4-fluorooxolan-3-yl] benzoate is sourced from PubChem (CID 146403433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).